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Figure 5
First-principles calculations for Mn-doped KTN. (a)–(d) Relaxed 2 × 2 × 2 supercell structures of pristine KTN, KTN with an oxygen vacancy (VO-KTN), and Mn-doped KTN without and with a potassium vacancy (Mn-KTN and Mn-VK-KTN), respectively. (e) Lattice parameters for the above four structures. (f) Octahedral distortions quantified by the relative changes in the average B—O bond length, O—B—O angle and O—O distance.

IUCrJ
Volume 8| Part 2| March 2021| Pages 319-326
ISSN: 2052-2525
https://doi.org/10.1107/S2052252521000890